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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2231 (TID: 11113), and it has 94 rows and 61 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

63 features

pXC50 (target)numeric80 unique values
0 missing
molecule_id (row identifier)nominal94 unique values
0 missing
GATS2vnumeric58 unique values
0 missing
PCDnumeric80 unique values
0 missing
PCRnumeric71 unique values
0 missing
Eig02_EA.dm.numeric13 unique values
0 missing
P_VSA_LogP_2numeric15 unique values
0 missing
NsssCHnumeric4 unique values
0 missing
C.025numeric7 unique values
0 missing
C.008numeric3 unique values
0 missing
nCrsnumeric5 unique values
0 missing
SsssCHnumeric14 unique values
0 missing
H.051numeric5 unique values
0 missing
nCsnumeric7 unique values
0 missing
SpMin1_Bh.e.numeric49 unique values
0 missing
SpMin1_Bh.p.numeric46 unique values
0 missing
SpMin1_Bh.v.numeric53 unique values
0 missing
AACnumeric57 unique values
0 missing
AECCnumeric70 unique values
0 missing
ALOGPnumeric62 unique values
0 missing
ALOGP2numeric63 unique values
0 missing
AMRnumeric64 unique values
0 missing
AMWnumeric60 unique values
0 missing
ARRnumeric27 unique values
0 missing
ATS1enumeric60 unique values
0 missing
ATS1inumeric60 unique values
0 missing
ATS1mnumeric60 unique values
0 missing
ATS1pnumeric60 unique values
0 missing
ATS1snumeric67 unique values
0 missing
ATS1vnumeric59 unique values
0 missing
ATS2enumeric60 unique values
0 missing
ATS2inumeric61 unique values
0 missing
ATS2mnumeric60 unique values
0 missing
ATS2pnumeric58 unique values
0 missing
ATS2snumeric77 unique values
0 missing
ATS2vnumeric57 unique values
0 missing
ATS3enumeric71 unique values
0 missing
ATS3inumeric58 unique values
0 missing
ATS3mnumeric76 unique values
0 missing
ATS3pnumeric59 unique values
0 missing
ATS3snumeric87 unique values
0 missing
ATS3vnumeric72 unique values
0 missing
ATS4enumeric82 unique values
0 missing
ATS4inumeric67 unique values
0 missing
ATS4mnumeric84 unique values
0 missing
ATS4pnumeric81 unique values
0 missing
ATS4snumeric92 unique values
0 missing
ATS4vnumeric84 unique values
0 missing
ATS5enumeric86 unique values
0 missing
ATS5inumeric86 unique values
0 missing
ATS5mnumeric89 unique values
0 missing
ATS5pnumeric87 unique values
0 missing
ATS5snumeric91 unique values
0 missing
ATS5vnumeric90 unique values
0 missing
ATS6enumeric88 unique values
0 missing
ATS6inumeric90 unique values
0 missing
ATS6mnumeric89 unique values
0 missing
ATS6pnumeric92 unique values
0 missing
ATS6snumeric89 unique values
0 missing
ATS6vnumeric88 unique values
0 missing
ATS7enumeric92 unique values
0 missing
ATS7inumeric90 unique values
0 missing
ATS7mnumeric85 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
94
Number of instances (rows) of the dataset.
NumberOfFeatures
63
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
62
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanKurtosisOfNumericAtts
5.03
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
4.91
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.35
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.1
Average class difference between consecutive instances.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
4.29
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.67
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.7
Second quartile (Median) of means among attributes of the numeric type.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MeanStdDevOfNumericAtts
0.95
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.88
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.37
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.35
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
20.65
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.05
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
84.51
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
6.27
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.47
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.39
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.84
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.46
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
20.08
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.82
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.48
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.77
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2231
0 runs - estimation_procedure: 50 times Clustering
Define a new task